1-[6-(3-chloro-4-hydroxyphenyl)-4-[4-[(dimethylamino)methyl]piperidin-1-yl]quinolin-3-yl]cyclopropane-1-carbaldehyde

C27H30ClN3O2 — CID 118658967

About 1-[6-(3-chloro-4-hydroxyphenyl)-4-[4-[(dimethylamino)methyl]piperidin-1-yl]quinolin-3-yl]cyclopropane-1-carbaldehyde

1-[6-(3-chloro-4-hydroxyphenyl)-4-[4-[(dimethylamino)methyl]piperidin-1-yl]quinolin-3-yl]cyclopropane-1-carbaldehyde (PubChem CID 118658967) has the molecular formula C27H30ClN3O2 and a molecular weight of 464.01 g/mol. Its IUPAC name is 1-[6-(3-chloro-4-hydroxyphenyl)-4-[4-[(dimethylamino)methyl]piperidin-1-yl]quinolin-3-yl]cyclopropane-1-carbaldehyde.

Molecular Properties

• Compound Name: 1-[6-(3-chloro-4-hydroxyphenyl)-4-[4-[(dimethylamino)methyl]piperidin-1-yl]quinolin-3-yl]cyclopropane-1-carbaldehyde
• PubChem CID: 118658967
• Molecular Formula: C27H30ClN3O2
• Molecular Weight: 464.01 g/mol
• Exact Mass: 463.20
• IUPAC Name: 1-[6-(3-chloro-4-hydroxyphenyl)-4-[4-[(dimethylamino)methyl]piperidin-1-yl]quinolin-3-yl]cyclopropane-1-carbaldehyde
• SMILES: CN(C)CC1CCN(c2c(C3(C=O)CC3)cnc3ccc(-c4ccc(O)c(Cl)c4)cc23)CC1
• InChI: InChI=1S/C27H30ClN3O2/c1-30(2)16-18-7-11-31(12-8-18)26-21-13-19(20-4-6-25(33)23(28)14-20)3-5-24(21)29-15-22(26)27(17-32)9-10-27/h3-6,13-15,17-18,33H,7-12,16H2,1-2H3
• InChIKey: RPDWDLXNAITDDP-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 56.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.01
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-(3-chloro-4-hydroxyphenyl)-4-[4-[(dimethylamino)methyl]piperidin-1-yl]quinolin-3-yl]cyclopropane-1-carbaldehyde?

The IUPAC name of 1-[6-(3-chloro-4-hydroxyphenyl)-4-[4-[(dimethylamino)methyl]piperidin-1-yl]quinolin-3-yl]cyclopropane-1-carbaldehyde (CID 118658967) is 1-[6-(3-chloro-4-hydroxyphenyl)-4-[4-[(dimethylamino)methyl]piperidin-1-yl]quinolin-3-yl]cyclopropane-1-carbaldehyde.

What is the SMILES notation for 1-[6-(3-chloro-4-hydroxyphenyl)-4-[4-[(dimethylamino)methyl]piperidin-1-yl]quinolin-3-yl]cyclopropane-1-carbaldehyde?

The canonical SMILES for 1-[6-(3-chloro-4-hydroxyphenyl)-4-[4-[(dimethylamino)methyl]piperidin-1-yl]quinolin-3-yl]cyclopropane-1-carbaldehyde is CN(C)CC1CCN(c2c(C3(C=O)CC3)cnc3ccc(-c4ccc(O)c(Cl)c4)cc23)CC1.

What is the InChIKey of 1-[6-(3-chloro-4-hydroxyphenyl)-4-[4-[(dimethylamino)methyl]piperidin-1-yl]quinolin-3-yl]cyclopropane-1-carbaldehyde?

The InChIKey is RPDWDLXNAITDDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN3O2/c1-30(2)16-18-7-11-31(12-8-18)26-21-13-19(20-4-6-25(33)23(28)14-20)3-5-24(21)29-15-22(26)27(17-32)9-10-27/h3-6,13-15,17-18,33H,7-12,16H2,1-2H3.

What are the key properties of 1-[6-(3-chloro-4-hydroxyphenyl)-4-[4-[(dimethylamino)methyl]piperidin-1-yl]quinolin-3-yl]cyclopropane-1-carbaldehyde?

1-[6-(3-chloro-4-hydroxyphenyl)-4-[4-[(dimethylamino)methyl]piperidin-1-yl]quinolin-3-yl]cyclopropane-1-carbaldehyde has a molecular weight of 464.01 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(3-chloro-4-hydroxyphenyl)-4-[4-[(dimethylamino)methyl]piperidin-1-yl]quinolin-3-yl]cyclopropane-1-carbaldehyde is sourced from PubChem (CID 118658967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).